Information card for entry 4038701

Structure parameters

• Formula: C22 H18 F7 N O3
• Calculated formula: C22 H18 F7 N O3
• Title of publication: Asymmetric Synthesis of Merck's Potent hNK1 Antagonist and Its Stereoisomers via Tandem Acylation/[3,3]-Rearrangement of 1,2-Oxazine-N-oxides.
• Authors of publication: Dorokhov, Valentin; Nelyubina, Yulia; Ioffe, Sema; Sukhorukov, Alexey Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.5733 ± 0.0005 Å
• b: 30.5985 ± 0.0018 Å
• c: 8.2945 ± 0.0005 Å
• α: 90°
• β: 105.083 ± 0.001°
• γ: 90°
• Cell volume: 2100.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No